Trends in bulk moduli from first-principles total-energy calculations

Abstract

We show that bulk moduli, determined from first-principles total-energy electronic calculations using the local-spin-density and atomic-sphere approximations in cubic structures, are in remarkable agreement with experiment for all of the nonmagnetic, ferromagnetic, and antiferromagnetic 3d and 4d transition and noble metals. Good agreement with experiment is achieved without relativistic corrections which, by themselves, introduce sizable errors in calculated bulk moduli. © 1993 The American Physical Society.